N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide

C9H9ClN4OS2 — CID 3545072

IUPACN-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide
SMILESNC(=S)NNC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClN4OS2/c10-6-3-1-5(2-4-6)7(15)12-9(17)14-13-8(11)16/h1-4H,(H3,11,13,16)(H2,12,14,15,17)
InChIKeyPISOXJAKPKOOIN-UHFFFAOYSA-N
MW288.79 g/mol
LogP0.69
Rot. Bonds1

About N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide

N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide (PubChem CID 3545072) has the molecular formula C9H9ClN4OS2 and a molecular weight of 288.79 g/mol. Its IUPAC name is N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide
PubChem CID3545072
Molecular FormulaC9H9ClN4OS2
Molecular Weight288.79 g/mol
Exact Mass287.99
IUPAC NameN-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide
SMILESNC(=S)NNC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClN4OS2/c10-6-3-1-5(2-4-6)7(15)12-9(17)14-13-8(11)16/h1-4H,(H3,11,13,16)(H2,12,14,15,17)
InChIKeyPISOXJAKPKOOIN-UHFFFAOYSA-N
XLogP0.69
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.79
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(methylcarbamothioyl)benzamide
CID 4948495
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide
CID 3523048
N-acetyl-4-chlorobenzamide
CID 11735747
4-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 1011353
4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 3555282
4-chloro-N-(cyclopentylcarbamothioyl)benzamide
CID 4922300
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
4-chloro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 4627354
1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea
CID 125468827
methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178688
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941
3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50849927

Frequently Asked Questions

What is the IUPAC name of N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide?
The IUPAC name of N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide (CID 3545072) is N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide.
What is the SMILES notation for N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide?
The canonical SMILES for N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide is NC(=S)NNC(=S)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide?
The InChIKey is PISOXJAKPKOOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4OS2/c10-6-3-1-5(2-4-6)7(15)12-9(17)14-13-8(11)16/h1-4H,(H3,11,13,16)(H2,12,14,15,17).
What are the key properties of N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide?
N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide has a molecular weight of 288.79 g/mol, XLogP of 0.69, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide is sourced from PubChem (CID 3545072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).